1-[2-(4-fluorophenyl)-1-[2-(1-phenylethylamino)pyrimidin-4-yl]piperidin-4-yl]ethanone

C25H27FN4O — CID 57060634

IUPAC1-[2-(4-fluorophenyl)-1-[2-(1-phenylethylamino)pyrimidin-4-yl]piperidin-4-yl]ethanone
SMILESCC(=O)C1CCN(c2ccnc(NC(C)c3ccccc3)n2)C(c2ccc(F)cc2)C1
InChIInChI=1S/C25H27FN4O/c1-17(19-6-4-3-5-7-19)28-25-27-14-12-24(29-25)30-15-13-21(18(2)31)16-23(30)20-8-10-22(26)11-9-20/h3-12,14,17,21,23H,13,15-16H2,1-2H3,(H,27,28,29)
InChIKeyYUJTUAZDADWWLC-UHFFFAOYSA-N
MW418.52 g/mol
LogP5.34
Rot. Bonds6

About 1-[2-(4-fluorophenyl)-1-[2-(1-phenylethylamino)pyrimidin-4-yl]piperidin-4-yl]ethanone

1-[2-(4-fluorophenyl)-1-[2-(1-phenylethylamino)pyrimidin-4-yl]piperidin-4-yl]ethanone (PubChem CID 57060634) has the molecular formula C25H27FN4O and a molecular weight of 418.52 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)-1-[2-(1-phenylethylamino)pyrimidin-4-yl]piperidin-4-yl]ethanone.

Molecular Properties

Compound Name1-[2-(4-fluorophenyl)-1-[2-(1-phenylethylamino)pyrimidin-4-yl]piperidin-4-yl]ethanone
PubChem CID57060634
Molecular FormulaC25H27FN4O
Molecular Weight418.52 g/mol
Exact Mass418.22
IUPAC Name1-[2-(4-fluorophenyl)-1-[2-(1-phenylethylamino)pyrimidin-4-yl]piperidin-4-yl]ethanone
SMILESCC(=O)C1CCN(c2ccnc(NC(C)c3ccccc3)n2)C(c2ccc(F)cc2)C1
InChIInChI=1S/C25H27FN4O/c1-17(19-6-4-3-5-7-19)28-25-27-14-12-24(29-25)30-15-13-21(18(2)31)16-23(30)20-8-10-22(26)11-9-20/h3-12,14,17,21,23H,13,15-16H2,1-2H3,(H,27,28,29)
InChIKeyYUJTUAZDADWWLC-UHFFFAOYSA-N
XLogP5.34
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.52
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[2-(4-fluorophenyl)-1-[2-(1-phenylethylamino)pyrimidin-4-yl]piperidin-4-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenyl)-1-[2-(1-phenylethylamino)pyrimidin-4-yl]piperidin-4-yl]ethanone?
The IUPAC name of 1-[2-(4-fluorophenyl)-1-[2-(1-phenylethylamino)pyrimidin-4-yl]piperidin-4-yl]ethanone (CID 57060634) is 1-[2-(4-fluorophenyl)-1-[2-(1-phenylethylamino)pyrimidin-4-yl]piperidin-4-yl]ethanone.
What is the SMILES notation for 1-[2-(4-fluorophenyl)-1-[2-(1-phenylethylamino)pyrimidin-4-yl]piperidin-4-yl]ethanone?
The canonical SMILES for 1-[2-(4-fluorophenyl)-1-[2-(1-phenylethylamino)pyrimidin-4-yl]piperidin-4-yl]ethanone is CC(=O)C1CCN(c2ccnc(NC(C)c3ccccc3)n2)C(c2ccc(F)cc2)C1.
What is the InChIKey of 1-[2-(4-fluorophenyl)-1-[2-(1-phenylethylamino)pyrimidin-4-yl]piperidin-4-yl]ethanone?
The InChIKey is YUJTUAZDADWWLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O/c1-17(19-6-4-3-5-7-19)28-25-27-14-12-24(29-25)30-15-13-21(18(2)31)16-23(30)20-8-10-22(26)11-9-20/h3-12,14,17,21,23H,13,15-16H2,1-2H3,(H,27,28,29).
What are the key properties of 1-[2-(4-fluorophenyl)-1-[2-(1-phenylethylamino)pyrimidin-4-yl]piperidin-4-yl]ethanone?
1-[2-(4-fluorophenyl)-1-[2-(1-phenylethylamino)pyrimidin-4-yl]piperidin-4-yl]ethanone has a molecular weight of 418.52 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenyl)-1-[2-(1-phenylethylamino)pyrimidin-4-yl]piperidin-4-yl]ethanone is sourced from PubChem (CID 57060634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).